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PUBCHEM-ZINC02042699

 MMsINC code: MMs02863738
Type: Neutral
Formula: C12H25N3
SMILES:   N(CCCC(NCCC#N)C)(CC)CC
InChI:   InChI=1/C12H25N3/c1-4-15(5-2)11-6-8-12(3)14-10-7-9-13/h12,14H,4-8,10-11H2,1-3H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=15.1981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.353 g/mol  logS: -0.89983  SlogP: 2.00018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152671  Sterimol/B1: 2.51286  Sterimol/B2: 3.48551  Sterimol/B3: 5.65309
  Sterimol/B4: 6.37795  Sterimol/L: 13.8263 
 
 Surface and Volume Properties
  Accessible surface: 511.535  Positive charged surface: 388.424  Negative charged surface: 123.111  Volume: 249.25
  Hydrophobic surface: 356.674  Hydrophilic surface: 154.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02863739
PUBCHEM-ZINC02042699